but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole

C21H22N2O4S2 — CID 70211485

IUPACbut-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole
SMILESCN1CC=C(c2cc3cc(C4=NCCS4)ccc3s2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H18N2S2.C4H4O4/c1-19-7-4-12(5-8-19)16-11-14-10-13(2-3-15(14)21-16)17-18-6-9-20-17;5-3(6)1-2-4(7)8/h2-4,10-11H,5-9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQQFQVDUOWCEQFA-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.83
Rot. Bonds4

About but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole

but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole (PubChem CID 70211485) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole
PubChem CID70211485
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Namebut-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole
SMILESCN1CC=C(c2cc3cc(C4=NCCS4)ccc3s2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H18N2S2.C4H4O4/c1-19-7-4-12(5-8-19)16-11-14-10-13(2-3-15(14)21-16)17-18-6-9-20-17;5-3(6)1-2-4(7)8/h2-4,10-11H,5-9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQQFQVDUOWCEQFA-UHFFFAOYSA-N
XLogP3.83
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[2-formyl-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-3-yl]prop-2-enamide
CID 162522082
but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole
CID 67712986
but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide
CID 70105932
2-(1-methylbenzimidazol-5-yl)-4,5-dihydro-1,3-thiazole
CID 146331604
[3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamic acid
CID 66649055
(E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine
CID 70388998
methyl 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylate;methyl 5-(1-methylpiperidin-4-yl)thiophene-2-carboxylate
CID 167606135
5-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]pyrazin-2-amine
CID 139409374
6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazole
CID 53408346
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 86880058
N-methyl-4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-oxopentanamide
CID 166113297
2-(4-tert-butylphenyl)-4,5-dihydro-1,3-thiazole
CID 165346704

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole (CID 70211485) is but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole is CN1CC=C(c2cc3cc(C4=NCCS4)ccc3s2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole?
The InChIKey is QQFQVDUOWCEQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2.C4H4O4/c1-19-7-4-12(5-8-19)16-11-14-10-13(2-3-15(14)21-16)17-18-6-9-20-17;5-3(6)1-2-4(7)8/h2-4,10-11H,5-9H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole?
but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole has a molecular weight of 430.55 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 70211485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).